3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-2-oxo-

HCID 2786702CAS 21642-98-8

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Grundinformationen

Standard-SMILES: COc1cc[nH]c(=O)c1C#N
InChIKey: MWGIDWPSRDMIQN-UHFFFAOYSA-N
Summenformel: C7H6N2O2
Durchschnittliche Molmasse: 150,13 g/mol
Monoisotopische Masse: 150,04292743

Überblick

4-Methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile has been reported in Ricinus communis with data available.

Namen und Bezeichner

Bevorzugter Name: 3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-2-oxo-
IUPAC: 4-methoxy-2-oxo-1H-pyridine-3-carbonitrile
Englischer Name: 4-Methoxy-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
Summenformel: C7H6N2O2
Molmasse: 150.13

Namen und Synonyme

21642-98-84-Methoxy-2-oxo-1,2-dihydropyridine-3-carbonitrile4-methoxy-2-oxo-1H-pyridine-3-carbonitrile1,2-Dihydro-4-methoxy-2-oxo-3-pyridinecarbonitrile3-Pyridinecarbonitrile, 1,2-dihydro-4-methoxy-2-oxo-DTXSID60176033RefChem:505107DTXCID8098524800-656-5N-Demethylricinine4-Methoxy-2-oxo-1,2-dihydro-pyridine-3-carbonitrile3-Cyano-2-hydroxy-4-methoxypyridine

Weitere Namen anzeigen

MPCNAURORA KA-6226Gimeraux impurities2-TropisetronC17H2N2O2SS-TROPISETRONC17H2N2O24-Methoxy-2-oxo-1,2-Dihydro-3-3-Cyano-4-methoxy-2-pyridinone

4-methoxy-2-oxo-1,2-dihydro-3-pyridinecarbonitrile2-HYDROXY-4-METHOXYNICOTINONITRILEN-Demethyl RicinineMFCD009754423-Cyano-4-methoxy-2-pyridone1,2-dihydro-4-methoxy-2-oxopyridine-3-carbonitrile3-CYANO-4-METHOXY-2(1H)-PYRIDINONE3-Cyano-4-methoxy-2-(1H)-pyridinone

Datenbank-Bezeichner

CAS: 21642-98-8
PubChem CID: 2786702
DTXSID: DTXSID60176033
ChEMBL: CHEMBL350154
EC Number: 800-656-5
Nikkaji: J497.205H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 62,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 293

Physikochemische Eigenschaften

Schmelzpunkt: 293 °C · 293°C
Siedepunkt: 421.8 · 421.8±45.0 °C(Predicted)
Dichte: 1.27 · 1.27±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Soluble in Dimethyl sulfoxide.
pka: 7.99 · 7.99±0.10(Predicted)
Aggregatzustand: Crystalline Solid
Farbe: Pale yellow
Stabilität: Hygroscopic
InChI: InChI=1S/C7H6N2O2/c1-11-6-2-3-9-7(10)5(6)4-8/h2-3H,1H3,(H,9,10)
InChIKey: MWGIDWPSRDMIQN-UHFFFAOYSA-N
SMILES: C1(=O)NC=CC(OC)=C1C#N
CAS Datenbank: 21642 · 21642-98-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301+H311+H331 (33.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (66.7%)

Sicherheitsdaten

ridadr: 3439
hs_code: 29349990
risk_code: 20/21/22-36/37/38-22-25
hazard_code: Xi,Xn,T
hazard_note: Irritant
safety_code: 26-36/37/39-45-24/25
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Anwendungen

VerwendenN-Demethylricinine is a demethylated metabolite of Ricinine (R495550), an alkaloid extract from the castor-oil plant (Ricinus communalis). N-Demethylricinine is an impurity in the production of Gime racil.